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Raman investigation of 2,5‐bis(benzoxazol‐2′‐yl)‐4‐methoxyphenol under high pressure
Author(s) -
Balzaretti Naira Maria,
Gallas Márcia Russman,
Costa Tânia Maria Haas,
Stefani Valter,
Perottoni Cláudio Antônio,
da Jornada João Alziro Herz
Publication year - 2003
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.983
Subject(s) - raman spectroscopy , benzoxazole , chemistry , diamond anvil cell , ab initio , analytical chemistry (journal) , high pressure , computational chemistry , organic chemistry , optics , thermodynamics , physics
The Raman spectrum of the benzoxazole‐type dye 2,5‐bis(benzoxazol‐2′‐yl)‐4‐methoxyphenol was measured in a diamond anvil cell at pressures up to 10 GPa, with NaCl as the pressure‐transmitting medium. The Raman peaks at 1250, 1456, 1540, 1613 and 1645 cm −1 shifted to higher wavenumbers with increasing pressure and there was no indication of structural transition in the pressure range studied. The assignment of these Raman‐active modes was performed by means of ab initio calculations. The results from the calculations show that the peak at 1456 cm −1 is mainly related to the vibration of the terminal C—H bonds, while the other peaks can be assigned to vibrations of the tilted benzoxazole group. Copyright © 2003 John Wiley & Sons, Ltd.